#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x5h h MET 1 N 0.00 0.96 -0.86 1.61 4.05 -2.05 -1.46 114.93 117.19 2x5h h MET 1 Ca 0.00 -0.06 -0.02 0.00 -0.28 0.00 0.00 59.70 59.34 2x5h h MET 1 Cb 0.00 -0.22 -0.04 0.00 -0.80 0.00 0.00 31.60 30.54 2x5h h MET 1 CO 0.00 0.64 0.46 0.00 0.23 0.00 0.00 176.91 178.24 2x5h h ALA 2 N 1.32 1.10 -0.19 0.39 0.00 -2.06 -0.40 119.26 119.43 2x5h h ALA 2 Ca 0.31 -0.13 -0.06 0.00 0.00 0.00 0.00 54.91 55.03 2x5h h ALA 2 Cb -0.01 -0.34 -0.00 0.00 0.00 0.00 0.00 17.79 17.43 2x5h h ALA 2 CO -0.10 0.61 -0.10 1.03 0.00 0.00 0.00 179.25 180.69 2x5h h SER 3 N 1.20 0.41 -0.93 0.00 0.87 -1.95 -2.84 113.55 110.30 2x5h h SER 3 Ca 0.30 -0.42 0.02 0.00 -1.23 0.00 0.00 61.79 60.46 2x5h h SER 3 Cb 0.04 -0.11 -0.05 0.00 -0.44 0.00 0.00 62.40 61.84 2x5h h SER 3 CO -0.05 0.74 0.61 0.25 -0.53 0.00 0.00 176.83 177.86 2x5h h LEU 4 N 0.08 1.04 -0.33 2.23 5.85 -0.90 -0.46 115.31 122.82 2x5h h LEU 4 Ca 0.04 -0.02 0.05 0.00 0.84 0.00 0.00 57.88 58.79 2x5h h LEU 4 Cb 0.60 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.33 2x5h h LEU 4 CO 0.03 0.73 0.07 0.50 -0.34 0.00 0.00 178.44 179.43 2x5h h LYS 5 N 1.22 0.18 -0.64 1.25 3.64 -1.07 0.65 116.57 121.80 2x5h h LYS 5 Ca 0.36 -0.01 -0.08 0.00 -1.27 0.00 0.00 60.65 59.65 2x5h h LYS 5 Cb -0.07 -0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 31.69 2x5h h LYS 5 CO -0.10 0.12 0.09 0.93 -2.27 0.00 0.00 179.45 178.22 2x5h h GLU 6 N 0.18 1.07 -0.54 1.90 4.39 -1.16 -1.91 114.58 118.50 2x5h h GLU 6 Ca 0.15 -0.29 0.00 0.00 0.34 0.00 0.00 59.36 59.57 2x5h h GLU 6 Cb 0.17 -0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 28.67 2x5h h GLU 6 CO -0.20 0.99 0.36 0.82 -1.16 0.00 0.00 179.01 179.82 2x5h h ILE 7 N 0.98 1.14 -0.17 3.13 2.04 -0.74 -0.72 117.51 123.17 2x5h h ILE 7 Ca 0.19 -0.27 0.01 0.00 1.00 0.00 0.00 64.86 65.79 2x5h h ILE 7 Cb 0.45 0.35 -0.01 0.00 -0.74 0.00 0.00 36.82 36.87 2x5h h ILE 7 CO 0.01 0.14 0.08 0.40 0.00 0.00 0.00 178.15 178.79 2x5h h ILE 8 N 0.74 1.00 -0.65 -0.67 2.04 -0.71 0.07 117.51 119.32 2x5h h ILE 8 Ca 0.20 -0.06 -0.02 0.00 1.00 0.00 0.00 64.86 65.98 2x5h h ILE 8 Cb -0.08 0.80 -0.03 0.00 -0.74 0.00 0.00 36.82 36.78 2x5h h ILE 8 CO -0.04 0.03 0.33 0.44 0.00 0.00 0.00 178.15 178.92 2x5h h ASP 9 N 0.18 0.84 0.03 1.72 3.32 -1.08 -1.93 116.42 119.50 2x5h h ASP 9 Ca 0.07 -0.11 -0.13 0.00 0.02 0.00 0.00 57.03 56.87 2x5h h ASP 9 Cb 0.01 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.34 2x5h h ASP 9 CO -0.05 0.71 -0.44 -0.33 -1.72 0.00 0.00 179.24 177.42 2x5h h GLU 10 N 0.90 0.50 -0.49 3.56 5.08 -0.95 -1.34 114.58 121.83 2x5h h GLU 10 Ca 0.23 -0.26 -0.06 0.00 -1.00 0.00 0.00 59.36 58.27 2x5h h GLU 10 Cb 0.08 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.32 2x5h h GLU 10 CO -0.03 0.84 0.08 1.25 -1.00 0.00 0.00 179.01 180.15 2x5h h LEU 11 N 0.40 0.79 -0.43 1.33 5.85 -0.83 -1.34 115.31 121.07 2x5h h LEU 11 Ca 0.03 -0.26 0.01 0.00 0.84 0.00 0.00 57.88 58.50 2x5h h LEU 11 Cb 0.93 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 41.73 2x5h h LEU 11 CO 0.08 0.84 0.28 1.23 -0.34 0.00 0.00 178.44 180.53 2x5h h GLY 12 N 0.69 0.60 0.48 3.75 0.00 -1.06 -1.42 103.07 106.13 2x5h h GLY 12 Ca 0.15 -0.22 0.06 0.00 0.00 0.00 0.00 47.33 47.33 2x5h h GLY 12 CO 0.01 0.21 0.07 1.70 0.00 0.00 0.00 176.54 178.53 2x5h h LYS 13 N 0.57 0.20 -0.60 4.80 3.64 -1.10 -0.69 116.57 123.39 2x5h h LYS 13 Ca 0.16 -0.01 0.02 0.00 -1.27 0.00 0.00 60.65 59.55 2x5h h LYS 13 Cb -0.05 -0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 31.69 2x5h h LYS 13 CO -0.04 0.13 0.38 0.37 -2.27 0.00 0.00 179.45 178.02 2x5h h GLN 14 N 0.20 0.74 -0.57 1.90 4.15 -1.00 0.13 115.11 120.66 2x5h h GLN 14 Ca 0.20 -0.04 -0.07 0.00 0.77 0.00 0.00 58.65 59.50 2x5h h GLN 14 Cb 0.24 -0.17 -0.02 0.00 0.21 0.00 0.00 27.48 27.74 2x5h h GLN 14 CO -0.27 0.49 0.07 0.00 -1.93 0.00 0.00 178.83 177.20 2x5h h ALA 15 N 1.24 1.06 -0.20 3.38 0.00 -0.81 -0.19 119.26 123.74 2x5h h ALA 15 Ca 0.23 -0.25 -0.09 0.00 0.00 0.00 0.00 54.91 54.80 2x5h h ALA 15 Cb -0.03 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 17.53 2x5h h ALA 15 CO -0.08 0.60 -0.21 -0.22 0.00 0.00 0.00 179.25 179.34 2x5h h LYS 16 N 0.87 0.51 -0.12 0.00 3.64 -0.85 -1.74 116.57 118.88 2x5h h LYS 16 Ca 0.18 -0.27 -0.19 0.00 -1.27 0.00 0.00 60.65 59.09 2x5h h LYS 16 Cb 0.41 0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 32.24 2x5h h LYS 16 CO 0.01 0.85 -0.71 0.93 -2.27 0.00 0.00 179.45 178.26 2x5h h GLU 17 N 0.18 0.53 -0.25 1.90 5.08 -0.82 -3.24 114.58 117.96 2x5h h GLU 17 Ca 0.03 -0.42 0.00 0.00 -1.00 0.00 0.00 59.36 57.97 2x5h h GLU 17 Cb 0.77 0.08 0.00 0.00 0.50 0.00 0.00 28.75 30.10 2x5h h GLU 17 CO 0.05 1.04 0.00 1.04 -1.00 0.00 0.00 179.01 180.15 2x5h n GLN 18 N -3.88 2.38 -3.78 2.33 6.02 -0.09 -4.97 117.38 115.38 2x5h n GLN 18 Ca -0.05 -2.12 -0.27 0.00 -0.01 0.00 0.00 57.00 54.54 2x5h n GLN 18 Cb 0.70 -1.48 0.05 0.00 1.02 0.00 0.00 30.24 30.53 2x5h n GLN 18 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 177.06 176.14 2x5h n ASN 19 N 1.40 -5.28 -3.94 1.08 3.02 -0.70 -4.95 115.26 105.89 2x5h n ASN 19 Ca 0.17 -0.68 -0.10 0.00 -0.03 0.00 0.00 54.58 53.94 2x5h n ASN 19 Cb 0.59 -4.37 -0.05 0.00 -0.61 0.00 0.00 39.78 35.34 2x5h n ASN 19 CO 0.00 0.00 0.00 -1.59 -2.62 0.00 0.00 177.26 173.05 2x5h s LYS 20 N -6.46 1.57 0.03 3.52 -2.85 -0.92 -5.06 119.74 109.58 2x5h s LYS 20 Ca 0.60 -1.31 -0.30 0.00 -1.00 0.00 0.00 55.97 53.96 2x5h s LYS 20 Cb -0.29 0.46 -0.06 0.00 -2.06 0.00 0.00 37.83 35.89 2x5h s LYS 20 CO 0.79 -0.65 1.29 0.42 0.10 0.00 0.00 175.35 177.30 2x5h s ILE 21 N -3.92 3.85 -0.02 3.79 1.01 -1.26 -4.34 121.20 120.31 2x5h s ILE 21 Ca 0.24 1.28 0.04 0.00 0.00 0.00 0.00 60.65 62.21 2x5h s ILE 21 Cb -0.00 -3.82 -0.03 0.00 0.01 0.00 0.00 42.46 38.62 2x5h s ILE 21 CO 0.10 0.05 -0.14 0.00 0.00 0.00 0.00 174.94 174.95 2x5h s ALA 22 N 1.68 2.71 0.05 9.38 0.00 -0.69 -4.96 121.76 129.92 2x5h s ALA 22 Ca 0.61 -1.03 0.03 0.00 0.00 0.00 0.00 51.96 51.57 2x5h s ALA 22 Cb -0.30 -0.95 -0.02 0.00 0.00 0.00 0.00 23.12 21.85 2x5h s ALA 22 CO 0.27 0.57 -0.11 -1.12 0.00 0.00 0.00 175.76 175.38 2x5h s SER 23 N -1.01 1.22 -0.02 0.00 0.01 -1.26 0.06 113.70 112.69 2x5h s SER 23 Ca 0.13 -0.53 0.01 0.00 1.31 0.00 0.00 55.95 56.87 2x5h s SER 23 Cb -0.11 -0.02 0.02 0.00 0.21 0.00 0.00 66.02 66.12 2x5h s SER 23 CO 0.03 -0.11 -0.01 -0.60 0.41 0.00 0.00 173.24 172.96 2x5h s ARG 24 N -1.48 0.27 -0.00 12.44 6.06 -0.14 -4.98 118.95 131.11 2x5h s ARG 24 Ca -0.05 0.02 -0.30 0.00 -2.50 0.00 0.00 55.73 52.90 2x5h s ARG 24 Cb -0.09 -0.39 -0.03 0.00 0.06 0.00 0.00 34.95 34.49 2x5h s ARG 24 CO 0.01 -0.07 1.07 0.42 -2.50 0.00 0.00 175.30 174.23 2x5h s ILE 25 N 0.67 4.56 0.32 4.11 1.01 -1.26 -0.97 121.20 129.64 2x5h s ILE 25 Ca -0.07 1.84 -0.27 0.00 0.00 0.00 0.00 60.65 62.15 2x5h s ILE 25 Cb -0.10 -4.18 -0.09 0.00 0.01 0.00 0.00 42.46 38.10 2x5h s ILE 25 CO -0.01 0.11 1.07 -0.04 0.00 0.00 0.00 174.94 176.06 2x5h s MET 26 N 1.30 4.46 -0.83 2.79 -1.94 0.20 -4.97 119.30 120.31 2x5h s MET 26 Ca 0.54 1.67 -0.21 0.00 -1.71 0.00 0.00 55.69 55.98 2x5h s MET 26 Cb -0.23 -2.94 0.09 0.00 2.01 0.00 0.00 34.83 33.76 2x5h s MET 26 CO 0.26 0.09 1.14 0.15 -0.01 0.00 0.00 175.02 176.65 2x5h s LYS 27 N -1.84 3.39 -0.24 2.03 -0.14 -1.26 -4.69 119.74 116.99 2x5h s LYS 27 Ca 0.49 -1.21 -0.02 0.00 -1.36 0.00 0.00 55.97 53.87 2x5h s LYS 27 Cb -0.28 -4.69 0.02 0.00 -1.68 0.00 0.00 37.83 31.20 2x5h s LYS 27 CO 0.35 -1.89 -0.06 0.42 -0.76 0.00 0.00 175.35 173.41 2x5h s ILE 28 N 3.79 2.99 0.18 2.17 1.01 -1.26 -5.05 121.20 125.03 2x5h s ILE 28 Ca 0.31 -0.88 -0.31 0.00 0.00 0.00 0.00 60.65 59.77 2x5h s ILE 28 Cb -0.09 -2.47 -0.10 0.00 0.01 0.00 0.00 42.46 39.82 2x5h s ILE 28 CO -0.01 0.26 1.49 -0.54 0.00 0.00 0.00 174.94 176.14 2x5h s LYS 29 N 1.37 4.26 0.00 2.79 3.01 -1.26 -3.34 119.74 126.56 2x5h s LYS 29 Ca 0.02 2.28 0.00 0.00 -1.01 0.00 0.00 55.97 57.25 2x5h s LYS 29 Cb -0.16 -3.16 0.00 0.00 -1.01 0.00 0.00 37.83 33.50 2x5h s LYS 29 CO -0.04 -0.51 0.00 0.41 0.51 0.00 0.00 175.35 175.72 2x5h n GLY 30 N 3.24 0.28 3.75 -3.33 0.00 -1.26 -5.05 105.19 102.81 2x5h n GLY 30 Ca 0.11 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.72 2x5h n GLY 30 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2x5h s ILE 31 N -2.07 2.89 -0.18 -0.61 -1.09 -1.21 -4.95 121.20 113.97 2x5h s ILE 31 Ca 0.00 0.78 0.10 0.00 -2.23 0.00 0.00 60.65 59.30 2x5h s ILE 31 Cb 0.00 -3.50 -0.18 0.00 -1.58 0.00 0.00 42.46 37.20 2x5h s ILE 31 CO 0.00 0.14 -0.03 0.29 -1.23 0.00 0.00 174.94 174.11 2x5h n LYS 32 N 2.02 0.99 0.00 2.79 4.76 -1.26 -4.96 118.16 122.50 2x5h n LYS 32 Ca 0.05 0.04 0.00 0.00 -2.87 0.00 0.00 58.31 55.53 2x5h n LYS 32 Cb 0.42 -1.43 0.00 0.00 -1.84 0.00 0.00 35.03 32.18 2x5h n LYS 32 CO 0.00 0.00 0.00 -2.13 -1.37 0.00 0.00 177.40 173.90 2x5h n ARG 33 N -2.81 0.00 -3.51 1.97 0.63 -1.26 -5.00 116.66 106.69 2x5h n ARG 33 Ca -0.31 0.00 -0.42 0.00 -0.92 0.00 0.00 57.85 56.20 2x5h n ARG 33 Cb 1.00 -0.18 -0.10 0.00 0.45 0.00 0.00 32.46 33.62 2x5h n ARG 33 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 2x5h s ILE 34 N -1.42 5.16 0.20 5.15 1.01 -1.26 -0.38 121.20 129.66 2x5h s ILE 34 Ca 0.00 -0.54 0.06 0.00 0.00 0.00 0.00 60.65 60.18 2x5h s ILE 34 Cb 0.00 -3.80 -0.04 0.00 0.01 0.00 0.00 42.46 38.64 2x5h s ILE 34 CO 0.00 -0.19 0.12 0.68 0.00 0.00 0.00 174.94 175.55 2x5h s VAL 35 N 1.68 4.27 -0.17 2.92 -7.23 -0.34 -4.89 120.40 116.64 2x5h s VAL 35 Ca 0.05 -1.31 -0.09 0.00 -1.81 0.00 0.00 61.98 58.83 2x5h s VAL 35 Cb -0.18 -3.23 -0.05 0.00 0.56 0.00 0.00 36.38 33.48 2x5h s VAL 35 CO 0.10 -0.21 0.12 -0.69 -0.31 0.00 0.00 175.10 174.11 2x5h s VAL 36 N -1.92 5.34 -0.06 1.32 1.01 -1.26 -1.26 120.40 123.58 2x5h s VAL 36 Ca 0.31 0.16 0.06 0.00 0.00 0.00 0.00 61.98 62.51 2x5h s VAL 36 Cb -0.09 -3.40 -0.01 0.00 0.00 0.00 0.00 36.38 32.88 2x5h s VAL 36 CO 0.23 0.50 -0.23 -1.58 0.00 0.00 0.00 175.10 174.01 2x5h s GLN 37 N -0.07 2.58 -0.15 2.72 0.74 0.84 -0.63 119.66 125.69 2x5h s GLN 37 Ca 0.10 -0.88 -0.09 0.00 0.05 0.00 0.00 55.36 54.54 2x5h s GLN 37 Cb -0.11 -2.20 -0.05 0.00 1.10 0.00 0.00 33.01 31.75 2x5h s GLN 37 CO 0.00 0.40 0.16 -1.17 -0.55 0.00 0.00 175.29 174.13 2x5h s LEU 38 N -0.20 4.31 -0.09 3.68 2.96 -0.15 -1.25 118.68 127.94 2x5h s LEU 38 Ca -0.02 0.40 0.03 0.00 -0.22 0.00 0.00 54.13 54.32 2x5h s LEU 38 Cb -0.13 -2.12 0.01 0.00 0.50 0.00 0.00 46.19 44.44 2x5h s LEU 38 CO 0.03 0.29 -0.18 0.20 -1.32 0.00 0.00 176.35 175.37 2x5h s ASN 39 N -0.37 2.54 -0.33 3.68 0.01 0.17 -0.97 114.94 119.67 2x5h s ASN 39 Ca 0.13 -0.45 -0.18 0.00 -0.71 0.00 0.00 52.86 51.65 2x5h s ASN 39 Cb -0.12 -1.16 -0.01 0.00 0.41 0.00 0.00 41.25 40.37 2x5h s ASN 39 CO 0.02 0.09 0.50 0.00 -1.51 0.00 0.00 177.10 176.20 2x5h s ALA 40 N 0.59 3.50 -0.32 0.60 0.00 0.11 -1.26 121.76 124.98 2x5h s ALA 40 Ca -0.15 -0.93 -0.01 0.00 0.00 0.00 0.00 51.96 50.88 2x5h s ALA 40 Cb -0.17 -2.97 0.07 0.00 0.00 0.00 0.00 23.12 20.05 2x5h s ALA 40 CO 0.05 -1.09 0.03 0.08 0.00 0.00 0.00 175.76 174.82 2x5h s VAL 41 N 2.35 2.87 0.11 0.00 1.01 0.43 -1.71 120.40 125.48 2x5h s VAL 41 Ca 0.19 -1.62 -0.31 0.00 0.00 0.00 0.00 61.98 60.23 2x5h s VAL 41 Cb -0.15 -2.76 -0.08 0.00 0.00 0.00 0.00 36.38 33.39 2x5h s VAL 41 CO 0.12 -0.25 1.44 -2.16 0.00 0.00 0.00 175.10 174.26 2x5h s PRO 42 N 1.18 4.29 -0.29 2.72 0.04 -1.26 -1.61 135.00 140.07 2x5h s PRO 42 Ca -0.02 2.14 -0.02 0.00 0.04 0.00 0.00 61.00 63.15 2x5h s PRO 42 Cb -0.20 -3.27 0.09 0.00 0.04 0.00 0.00 34.50 31.16 2x5h s PRO 42 CO -0.03 -0.50 0.09 -0.65 0.04 0.00 0.00 177.00 175.96 2x5h s GLN 43 N 1.28 0.64 -1.15 4.56 -0.21 0.12 -4.95 119.66 119.95 2x5h s GLN 43 Ca 0.66 -0.89 -0.29 0.00 0.02 0.00 0.00 55.36 54.86 2x5h s GLN 43 Cb -0.38 -1.90 0.03 0.00 1.00 0.00 0.00 33.01 31.77 2x5h s GLN 43 CO 0.30 -0.93 0.69 -3.47 -2.12 0.00 0.00 175.29 169.76 2x5h n ASP 44 N 4.94 -4.40 0.00 5.90 2.03 -1.26 -1.29 116.55 122.47 2x5h n ASP 44 Ca -0.04 -1.22 0.00 0.00 0.52 0.00 0.00 54.79 54.05 2x5h n ASP 44 Cb 0.43 -1.86 0.00 0.00 -0.72 0.00 0.00 41.12 38.96 2x5h n ASP 44 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2x5h n GLY 45 N -1.99 0.48 3.33 0.27 0.00 -1.26 -5.00 105.19 101.01 2x5h n GLY 45 Ca -0.14 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.61 2x5h n GLY 45 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2x5h s LYS 46 N -0.39 1.44 -0.25 1.61 1.02 -0.41 -5.13 119.74 117.62 2x5h s LYS 46 Ca 0.00 -1.16 -0.11 0.00 0.02 0.00 0.00 55.97 54.73 2x5h s LYS 46 Cb 0.00 -1.72 -0.05 0.00 -0.52 0.00 0.00 37.83 35.54 2x5h s LYS 46 CO 0.00 0.42 0.17 0.42 -0.92 0.00 0.00 175.35 175.44 2x5h s ILE 47 N -0.96 5.30 0.33 2.17 -1.09 -1.26 0.12 121.20 125.82 2x5h s ILE 47 Ca 0.10 0.16 0.08 0.00 -2.23 0.00 0.00 60.65 58.77 2x5h s ILE 47 Cb -0.10 -3.49 -0.04 0.00 -1.58 0.00 0.00 42.46 37.25 2x5h s ILE 47 CO 0.04 0.31 0.13 -0.13 -1.23 0.00 0.00 174.94 174.06 2x5h s ARG 48 N 1.32 2.38 0.13 2.79 0.52 -0.64 -4.94 118.95 120.53 2x5h s ARG 48 Ca 0.07 -1.53 0.11 0.00 -0.52 0.00 0.00 55.73 53.87 2x5h s ARG 48 Cb -0.14 -2.18 -0.04 0.00 0.52 0.00 0.00 34.95 33.10 2x5h s ARG 48 CO 0.07 0.14 -0.26 0.71 0.02 0.00 0.00 175.30 175.97 2x5h s TYR 49 N -2.41 2.28 0.14 -0.53 2.02 -1.26 -0.43 117.35 117.16 2x5h s TYR 49 Ca 0.37 -0.38 0.01 0.00 -0.37 0.00 0.00 57.07 56.70 2x5h s TYR 49 Cb -0.03 -1.22 -0.04 0.00 -0.40 0.00 0.00 41.96 40.26 2x5h s TYR 49 CO 0.22 0.35 -0.02 -1.54 -1.57 0.00 0.00 175.55 172.99 2x5h s SER 50 N -2.11 1.08 -0.01 2.29 1.04 -0.39 -4.98 113.70 110.62 2x5h s SER 50 Ca 0.14 -1.11 0.05 0.00 0.48 0.00 0.00 55.95 55.52 2x5h s SER 50 Cb -0.10 0.13 -0.01 0.00 0.10 0.00 0.00 66.02 66.14 2x5h s SER 50 CO 0.06 -0.54 -0.17 -0.04 0.98 0.00 0.00 173.24 173.54 2x5h s MET 51 N -3.89 1.33 0.03 4.02 -1.94 -1.25 -0.66 119.30 116.93 2x5h s MET 51 Ca 0.19 -0.60 0.03 0.00 -1.71 0.00 0.00 55.69 53.59 2x5h s MET 51 Cb 0.06 -1.29 -0.02 0.00 2.01 0.00 0.00 34.83 35.59 2x5h s MET 51 CO -0.00 0.35 -0.08 0.95 -0.01 0.00 0.00 175.02 176.23 2x5h s THR 52 N -0.41 0.61 -0.04 2.05 -4.23 -0.38 -1.27 115.64 111.98 2x5h s THR 52 Ca 0.06 -0.80 -0.00 0.00 -1.18 0.00 0.00 61.69 59.78 2x5h s THR 52 Cb -0.06 -0.60 -0.03 0.00 1.34 0.00 0.00 72.50 73.14 2x5h s THR 52 CO -0.01 -0.15 0.01 0.27 -0.54 0.00 0.00 174.62 174.20 2x5h s ILE 53 N -0.88 4.26 0.03 2.99 -4.36 -0.03 -0.11 121.20 123.10 2x5h s ILE 53 Ca -0.04 -0.44 0.01 0.00 -0.26 0.00 0.00 60.65 59.92 2x5h s ILE 53 Cb -0.07 -2.86 -0.02 0.00 1.25 0.00 0.00 42.46 40.76 2x5h s ILE 53 CO 0.00 0.47 -0.05 -1.00 0.24 0.00 0.00 174.94 174.60 2x5h s HIS 54 N -1.01 0.47 0.08 1.37 3.76 -0.39 -1.42 115.29 118.15 2x5h s HIS 54 Ca 0.17 -0.49 -0.31 0.00 -0.15 0.00 0.00 55.06 54.29 2x5h s HIS 54 Cb -0.11 -0.30 -0.07 0.00 1.11 0.00 0.00 32.58 33.21 2x5h s HIS 54 CO 0.07 -0.13 1.40 0.45 -0.85 0.00 0.00 174.74 175.69 2x5h s SER 55 N -1.45 6.83 0.55 1.40 0.15 -0.54 -1.20 113.70 119.45 2x5h s SER 55 Ca -0.12 2.26 0.28 0.00 0.70 0.00 0.00 55.95 59.07 2x5h s SER 55 Cb -0.10 -2.58 1.62 0.00 -1.71 0.00 0.00 66.02 63.26 2x5h s SER 55 CO -0.00 -0.68 2.16 1.56 1.20 0.00 0.00 173.24 177.48 2x5h h GLN 56 N 7.20 0.00 -0.00 5.44 4.20 -1.07 -2.21 115.11 128.66 2x5h h GLN 56 Ca -0.41 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.30 2x5h h GLN 56 Cb 1.20 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.98 2x5h h GLN 56 CO 0.88 0.07 -0.25 0.09 -0.67 0.00 0.00 178.83 178.94 2x5h n ASN 57 N -3.74 0.46 -3.07 1.46 4.13 -1.26 -4.69 115.26 108.55 2x5h n ASN 57 Ca -0.02 -0.27 0.03 0.00 1.68 0.00 0.00 54.58 56.00 2x5h n ASN 57 Cb 0.17 -0.01 -0.00 0.00 -1.54 0.00 0.00 39.78 38.39 2x5h n ASN 57 CO 0.00 0.00 0.00 0.21 0.28 0.00 0.00 177.26 177.75 2x5h s ASN 58 N -2.79 -1.01 0.44 6.41 3.84 -0.84 -5.04 114.94 115.95 2x5h s ASN 58 Ca 0.18 -0.22 0.30 0.00 0.21 0.00 0.00 52.86 53.34 2x5h s ASN 58 Cb 0.19 1.44 1.48 0.00 -0.55 0.00 0.00 41.25 43.80 2x5h s ASN 58 CO 0.58 -0.15 1.92 -0.26 -2.79 0.00 0.00 177.10 176.40 2x5h h PHE 59 N 6.89 0.00 0.00 0.43 -1.00 -1.81 -0.89 116.94 120.56 2x5h h PHE 59 Ca -0.02 0.00 -0.05 0.00 2.81 0.00 0.00 57.97 60.71 2x5h h PHE 59 Cb 1.20 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.75 2x5h h PHE 59 CO 0.05 0.00 -0.25 0.00 -1.61 0.00 0.00 178.31 176.50 2x5h h ARG 60 N 0.00 0.00 -6.35 1.51 3.08 -1.96 -3.38 114.38 107.28 2x5h h ARG 60 Ca 0.00 0.00 -0.54 0.00 0.07 0.00 0.00 59.98 59.51 2x5h h ARG 60 Cb 0.21 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.20 2x5h h ARG 60 CO 0.00 0.25 1.12 0.15 -1.07 0.00 0.00 179.97 180.42 2x5h s LYS 61 N -4.20 3.20 0.16 0.04 -0.14 -0.34 -4.93 119.74 113.52 2x5h s LYS 61 Ca -0.03 0.32 -0.21 0.00 -1.36 0.00 0.00 55.97 54.70 2x5h s LYS 61 Cb 0.14 -4.17 0.06 0.00 -1.68 0.00 0.00 37.83 32.18 2x5h s LYS 61 CO 0.67 -2.08 0.54 1.14 -0.76 0.00 0.00 175.35 174.86 2x5h s GLN 62 N 5.73 1.24 0.04 1.68 -2.07 -1.26 -1.46 119.66 123.56 2x5h s GLN 62 Ca 0.50 -0.58 -0.03 0.00 -1.82 0.00 0.00 55.36 53.44 2x5h s GLN 62 Cb -0.10 0.55 -0.02 0.00 -1.09 0.00 0.00 33.01 32.35 2x5h s GLN 62 CO 0.22 -0.53 0.04 0.96 -1.32 0.00 0.00 175.29 174.66 2x5h s ILE 63 N -3.78 0.15 0.23 3.63 -4.36 -0.51 -4.99 121.20 111.58 2x5h s ILE 63 Ca 0.02 -1.21 -0.28 0.00 -0.26 0.00 0.00 60.65 58.92 2x5h s ILE 63 Cb -0.00 -0.88 -0.09 0.00 1.25 0.00 0.00 42.46 42.74 2x5h s ILE 63 CO -0.12 -0.67 0.90 -0.83 0.24 0.00 0.00 174.94 174.47 2x5h s GLY 64 N -2.14 3.04 0.09 6.27 0.00 -1.26 -0.85 107.32 112.47 2x5h s GLY 64 Ca -0.05 0.55 -0.00 0.00 0.00 0.00 0.00 44.72 45.22 2x5h s GLY 64 CO -0.05 1.09 -0.02 -0.26 0.00 0.00 0.00 173.10 173.86 2x5h s ILE 65 N -1.22 0.35 0.29 0.90 -4.36 -0.39 -4.91 121.20 111.85 2x5h s ILE 65 Ca 0.41 -1.88 0.02 0.00 -0.26 0.00 0.00 60.65 58.95 2x5h s ILE 65 Cb -0.25 -1.72 -0.05 0.00 1.25 0.00 0.00 42.46 41.69 2x5h s ILE 65 CO 0.30 -0.81 0.09 0.42 0.24 0.00 0.00 174.94 175.17 2x5h s THR 66 N -3.85 0.78 0.60 8.37 -4.23 -1.26 -3.89 115.64 112.15 2x5h s THR 66 Ca 0.13 -2.00 0.29 0.00 -1.18 0.00 0.00 61.69 58.93 2x5h s THR 66 Cb 0.07 -2.68 0.36 0.00 1.34 0.00 0.00 72.50 71.59 2x5h s THR 66 CO -0.05 0.00 2.04 -0.65 -0.54 0.00 0.00 174.62 175.42 2x5h h PRO 67 N 2.26 0.00 0.00 3.99 0.11 -2.02 -1.37 132.00 134.97 2x5h h PRO 67 Ca -0.39 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.72 2x5h h PRO 67 Cb 1.25 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.36 2x5h h PRO 67 CO 0.64 0.00 0.00 1.04 -0.21 0.00 0.00 178.00 179.47 2x5h n GLN 68 N -3.67 0.18 -0.04 1.05 3.00 -1.26 -2.97 117.38 113.67 2x5h n GLN 68 Ca 0.03 0.37 0.11 0.00 -0.01 0.00 0.00 57.00 57.49 2x5h n GLN 68 Cb 0.41 -1.82 0.49 0.00 0.00 0.00 0.00 30.24 29.32 2x5h n GLN 68 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.06 176.81 2x5h n ASP 69 N -2.15 0.94 -0.17 1.08 8.00 -0.52 -4.37 116.55 119.36 2x5h n ASP 69 Ca 0.03 -1.54 -0.02 0.00 0.71 0.00 0.00 54.79 53.97 2x5h n ASP 69 Cb 0.25 -0.05 0.07 0.00 -0.02 0.00 0.00 41.12 41.37 2x5h n ASP 69 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2x5h h ALA 70 N 3.90 0.61 -0.32 2.24 0.00 -1.73 -1.82 119.26 122.14 2x5h h ALA 70 Ca 0.00 0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 2x5h h ALA 70 Cb 0.28 0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 2x5h h ALA 70 CO 0.00 -0.28 0.18 1.49 0.00 0.00 0.00 179.25 180.64 2x5h h GLU 71 N 0.28 0.45 -0.67 0.00 4.57 -1.88 -1.54 114.58 115.79 2x5h h GLU 71 Ca 0.26 -0.05 0.09 0.00 -1.18 0.00 0.00 59.36 58.48 2x5h h GLU 71 Cb 0.34 -0.09 -0.07 0.00 -0.16 0.00 0.00 28.75 28.77 2x5h h GLU 71 CO -0.31 0.38 0.32 -0.44 -1.18 0.00 0.00 179.01 177.77 2x5h h ASP 72 N 0.40 0.40 -0.53 1.04 5.19 -1.78 -0.58 116.42 120.57 2x5h h ASP 72 Ca 0.11 0.06 -0.05 0.00 -0.62 0.00 0.00 57.03 56.53 2x5h h ASP 72 Cb 0.06 -0.00 -0.02 0.00 0.18 0.00 0.00 39.33 39.54 2x5h h ASP 72 CO -0.02 0.24 0.13 -0.07 -3.12 0.00 0.00 179.24 176.40 2x5h h LEU 73 N 0.55 0.80 -0.86 1.55 3.38 -0.85 -0.59 115.31 119.29 2x5h h LEU 73 Ca 0.33 -0.23 -0.01 0.00 0.09 0.00 0.00 57.88 58.06 2x5h h LEU 73 Cb 0.35 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 40.85 2x5h h LEU 73 CO -0.27 0.82 0.52 0.11 0.09 0.00 0.00 178.44 179.71 2x5h h LYS 74 N 0.74 1.17 -0.52 1.13 1.57 -0.87 -1.22 116.57 118.57 2x5h h LYS 74 Ca 0.17 -0.11 -0.10 0.00 -1.87 0.00 0.00 60.65 58.74 2x5h h LYS 74 Cb 0.33 -0.24 -0.02 0.00 0.08 0.00 0.00 32.23 32.38 2x5h h LYS 74 CO 0.00 0.82 -0.08 -0.07 -0.57 0.00 0.00 179.45 179.56 2x5h h LEU 75 N 1.18 0.92 -0.17 2.94 3.38 -0.76 -0.66 115.31 122.14 2x5h h LEU 75 Ca 0.31 -0.28 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 2x5h h LEU 75 Cb -0.04 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.45 2x5h h LEU 75 CO -0.06 1.02 0.06 0.40 0.09 0.00 0.00 178.44 179.95 2x5h h ILE 76 N 0.84 1.18 -0.70 1.22 2.04 -0.88 -0.75 117.51 120.46 2x5h h ILE 76 Ca 0.14 -0.55 0.09 0.00 1.00 0.00 0.00 64.86 65.54 2x5h h ILE 76 Cb 0.60 1.23 -0.07 0.00 -0.74 0.00 0.00 36.82 37.84 2x5h h ILE 76 CO 0.04 0.17 0.35 0.00 0.00 0.00 0.00 178.15 178.70 2x5h h ALA 77 N 0.88 0.95 -0.43 1.87 0.00 -1.09 -0.31 119.26 121.13 2x5h h ALA 77 Ca 0.05 0.05 -0.13 0.00 0.00 0.00 0.00 54.91 54.89 2x5h h ALA 77 Cb 0.21 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 2x5h h ALA 77 CO -0.00 -0.05 -0.24 0.93 0.00 0.00 0.00 179.25 179.89 2x5h h GLU 78 N 0.59 0.89 -0.10 0.00 5.08 -0.91 -1.06 114.58 119.07 2x5h h GLU 78 Ca 0.34 -0.38 0.00 0.00 -1.00 0.00 0.00 59.36 58.32 2x5h h GLU 78 Cb 0.35 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.56 2x5h h GLU 78 CO -0.26 1.03 0.05 0.35 -1.00 0.00 0.00 179.01 179.19 2x5h h PHE 79 N 0.77 0.10 -0.87 4.33 3.57 -0.73 -0.86 116.94 123.25 2x5h h PHE 79 Ca 0.10 0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.66 2x5h h PHE 79 Cb 0.79 -0.03 -0.06 0.00 2.79 0.00 0.00 35.95 39.44 2x5h h PHE 79 CO 0.05 0.06 0.54 -0.07 -2.23 0.00 0.00 178.31 176.66 2x5h h LEU 80 N 0.12 0.86 -0.30 0.59 3.38 -0.83 -2.11 115.31 117.01 2x5h h LEU 80 Ca 0.04 0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 2x5h h LEU 80 Cb 0.00 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.57 2x5h h LEU 80 CO -0.02 0.56 0.10 -0.33 0.09 0.00 0.00 178.44 178.84 2x5h h GLU 81 N 1.00 0.47 -0.58 1.13 5.08 -1.04 -1.44 114.58 119.20 2x5h h GLU 81 Ca 0.37 -0.10 -0.04 0.00 -1.00 0.00 0.00 59.36 58.60 2x5h h GLU 81 Cb 0.14 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.30 2x5h h GLU 81 CO -0.16 0.50 0.22 -0.22 -1.00 0.00 0.00 179.01 178.35 2x5h h LYS 82 N 0.34 0.85 -0.25 2.33 3.64 -0.76 -3.03 116.57 119.68 2x5h h LYS 82 Ca 0.10 -0.14 0.00 0.00 -1.27 0.00 0.00 60.65 59.34 2x5h h LYS 82 Cb 0.22 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 31.90 2x5h h LYS 82 CO -0.00 0.71 0.00 0.66 -2.27 0.00 0.00 179.45 178.54 2x5h n TYR 83 N -4.32 0.84 -0.19 1.91 4.01 -0.83 -4.79 117.16 113.80 2x5h n TYR 83 Ca 0.05 -0.85 -0.00 0.00 -0.16 0.00 0.00 57.90 56.94 2x5h n TYR 83 Cb 0.17 -0.28 0.09 0.00 -0.31 0.00 0.00 39.34 39.01 2x5h n TYR 83 CO 0.00 0.00 0.00 1.03 -0.46 0.00 0.00 176.86 177.43 2x5h h SER 84 N 1.69 -0.19 -0.21 7.72 0.87 -1.13 -0.45 113.55 121.85 2x5h h SER 84 Ca 0.00 0.13 -0.02 0.00 -1.23 0.00 0.00 61.79 60.67 2x5h h SER 84 Cb 1.35 0.22 -0.01 0.00 -0.44 0.00 0.00 62.40 63.52 2x5h h SER 84 CO 0.19 -0.07 0.06 -0.78 -0.53 0.00 0.00 176.83 175.70 2x5h h ASP 85 N 0.15 0.31 -0.26 6.23 3.58 -1.86 0.58 116.42 125.14 2x5h h ASP 85 Ca 0.30 -0.21 -0.05 0.00 0.42 0.00 0.00 57.03 57.48 2x5h h ASP 85 Cb 0.46 -0.08 -0.01 0.00 1.72 0.00 0.00 39.33 41.42 2x5h h ASP 85 CO -0.46 0.44 -0.04 0.15 -2.88 0.00 0.00 179.24 176.45 2x5h h PHE 86 N 0.16 0.53 -0.22 0.28 3.57 -1.85 -2.61 116.94 116.81 2x5h h PHE 86 Ca 0.07 -0.11 -0.00 0.00 3.53 0.00 0.00 57.97 61.46 2x5h h PHE 86 Cb 0.24 -0.13 -0.01 0.00 2.79 0.00 0.00 35.95 38.84 2x5h h PHE 86 CO 0.00 0.67 0.13 -0.07 -2.23 0.00 0.00 178.31 176.81 2x5h h LEU 87 N 0.24 0.27 -2.07 0.59 3.38 -0.98 -0.24 115.31 116.51 2x5h h LEU 87 Ca 0.07 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 2x5h h LEU 87 Cb 0.48 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.16 2x5h h LEU 87 CO 0.02 0.27 -0.06 0.78 0.09 0.00 0.00 178.44 179.53 2x5h h ASN 88 N 0.26 0.00 0.28 -0.43 2.35 -0.85 0.33 115.58 117.52 2x5h h ASN 88 Ca 0.08 0.00 -0.34 0.00 -0.55 0.00 0.00 56.30 55.49 2x5h h ASN 88 Cb 0.05 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.40 2x5h h ASN 88 CO -0.01 0.06 -1.82 -0.08 -1.65 0.00 0.00 177.43 173.93 2x5h h GLU 89 N 0.00 0.22 -0.00 0.81 4.81 -1.06 -3.40 114.58 115.96 2x5h h GLU 89 Ca -0.00 -0.38 0.00 0.00 -0.13 0.00 0.00 59.36 58.85 2x5h h GLU 89 Cb 0.13 0.14 0.00 0.00 0.63 0.00 0.00 28.75 29.66 2x5h h GLU 89 CO 0.01 1.06 -0.45 0.66 -0.73 0.00 0.00 179.01 179.55 2x5h n TYR 90 N -3.40 0.00 0.47 0.92 4.02 -0.14 -5.11 117.16 113.93 2x5h n TYR 90 Ca -0.25 0.00 0.04 0.00 -0.01 0.00 0.00 57.90 57.68 2x5h n TYR 90 Cb 1.05 0.00 0.22 0.00 -0.02 0.00 0.00 39.34 40.60 2x5h n TYR 90 CO 0.00 0.00 0.00 1.55 -1.01 0.00 0.00 176.86 177.40